1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C30H25Cl2N3O3 — CID 3668911

About 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one

1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 3668911) has the molecular formula C30H25Cl2N3O3 and a molecular weight of 546.45 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 3668911
• Molecular Formula: C30H25Cl2N3O3
• Molecular Weight: 546.45 g/mol
• Exact Mass: 545.13
• IUPAC Name: 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• SMILES: CC1CC(=Cc2ccc(Cl)cc2)C2=NN(C(=O)C=Cc3cccc([N+](=O)[O-])c3)C(c3ccc(Cl)cc3)C2C1
• InChI: InChI=1S/C30H25Cl2N3O3/c1-19-15-23(17-21-5-10-24(31)11-6-21)29-27(16-19)30(22-8-12-25(32)13-9-22)34(33-29)28(36)14-7-20-3-2-4-26(18-20)35(37)38/h2-14,17-19,27,30H,15-16H2,1H3
• InChIKey: TYZTVRJMCYQKFN-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 75.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 3668911) is 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one is CC1CC(=Cc2ccc(Cl)cc2)C2=NN(C(=O)C=Cc3cccc([N+](=O)[O-])c3)C(c3ccc(Cl)cc3)C2C1.

What is the InChIKey of 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The InChIKey is TYZTVRJMCYQKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3/c1-19-15-23(17-21-5-10-24(31)11-6-21)29-27(16-19)30(22-8-12-25(32)13-9-22)34(33-29)28(36)14-7-20-3-2-4-26(18-20)35(37)38/h2-14,17-19,27,30H,15-16H2,1H3.

What are the key properties of 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 546.45 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3668911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).